REMARK Name = BDB048027 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.132 -1.327 -1.024 0.00 0.00 +0.107 A ATOM 2 N LIG 1 -1.157 -2.019 -0.393 0.00 0.00 -0.332 N ATOM 3 C LIG 1 -1.587 -3.072 -1.186 0.00 0.00 +0.050 A ATOM 4 C LIG 1 -0.843 -3.025 -2.366 0.00 0.00 +0.002 A ATOM 5 C LIG 1 -1.079 -3.984 -3.371 0.00 0.00 +0.030 A ATOM 6 C LIG 1 -2.057 -4.959 -3.164 0.00 0.00 +0.042 A ATOM 7 C LIG 1 -2.793 -4.996 -1.985 0.00 0.00 +0.022 A ATOM 8 CL LIG 1 -2.351 -6.136 -4.387 0.00 0.00 -0.084 Cl ATOM 9 C LIG 1 -2.573 -4.053 -0.976 0.00 0.00 +0.028 A ATOM 10 C LIG 1 0.054 -1.933 -2.256 0.00 0.00 +0.041 A ENDROOT BRANCH 1 12 ATOM 11 O LIG 1 0.861 -0.110 0.734 0.00 0.00 -0.267 OA ATOM 12 C LIG 1 0.567 -0.200 -0.448 0.00 0.00 +0.280 C ATOM 13 N LIG 1 0.862 0.784 -1.387 0.00 0.00 -0.180 N ATOM 14 H LIG 1 0.571 0.695 -2.353 0.00 0.00 +0.177 HD BRANCH 13 15 ATOM 15 S LIG 1 1.356 2.314 -0.987 0.00 0.00 +0.075 S ATOM 16 O LIG 1 1.434 3.034 -2.242 0.00 0.00 -0.150 OA ATOM 17 O LIG 1 0.548 2.807 0.104 0.00 0.00 -0.150 OA BRANCH 15 18 ATOM 18 C LIG 1 3.018 2.062 -0.415 0.00 0.00 +0.109 A ATOM 19 C LIG 1 3.267 1.933 0.956 0.00 0.00 +0.041 A ATOM 20 C LIG 1 4.580 1.752 1.417 0.00 0.00 +0.057 A ATOM 21 C LIG 1 5.628 1.712 0.482 0.00 0.00 +0.012 A ATOM 22 C LIG 1 5.375 1.861 -0.883 0.00 0.00 +0.002 A ATOM 23 C LIG 1 4.069 2.041 -1.336 0.00 0.00 +0.029 A BRANCH 20 24 ATOM 24 C LIG 1 4.871 1.574 2.888 0.00 0.00 +0.417 C ATOM 25 F LIG 1 3.825 1.900 3.696 0.00 0.00 -0.166 F ATOM 26 F LIG 1 5.919 2.335 3.310 0.00 0.00 -0.166 F ATOM 27 F LIG 1 5.198 0.288 3.197 0.00 0.00 -0.166 F ENDBRANCH 20 24 ENDBRANCH 15 18 ENDBRANCH 13 15 ENDBRANCH 1 12 BRANCH 2 28 ATOM 28 C LIG 1 -1.747 -1.645 0.896 0.00 0.00 +0.157 C BRANCH 28 29 ATOM 29 C LIG 1 -2.575 -0.384 0.783 0.00 0.00 -0.027 A ATOM 30 C LIG 1 -2.183 0.790 1.450 0.00 0.00 +0.017 A ATOM 31 C LIG 1 -2.933 1.972 1.338 0.00 0.00 +0.055 A ATOM 32 C LIG 1 -4.091 1.967 0.547 0.00 0.00 +0.012 A ATOM 33 C LIG 1 -4.497 0.806 -0.109 0.00 0.00 +0.001 A ATOM 34 C LIG 1 -3.745 -0.363 0.011 0.00 0.00 +0.005 A BRANCH 31 35 ATOM 35 C LIG 1 -2.514 3.239 2.048 0.00 0.00 +0.417 C ATOM 36 F LIG 1 -3.547 3.794 2.748 0.00 0.00 -0.166 F ATOM 37 F LIG 1 -2.089 4.210 1.195 0.00 0.00 -0.166 F ATOM 38 F LIG 1 -1.516 3.056 2.957 0.00 0.00 -0.166 F ENDBRANCH 31 35 ENDBRANCH 28 29 ENDBRANCH 2 28 TORSDOF 7